1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C20H24F2N2O5S — CID 4276398

IUPAC1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1OC
InChIInChI=1S/C20H24F2N2O5S/c1-27-18-7-4-14(19(28-2)20(18)29-3)13-23-8-10-24(11-9-23)30(25,26)15-5-6-16(21)17(22)12-15/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXISALLURZQCGSC-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.50
Rot. Bonds7

About 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 4276398) has the molecular formula C20H24F2N2O5S and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID4276398
Molecular FormulaC20H24F2N2O5S
Molecular Weight442.48 g/mol
Exact Mass442.14
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1OC
InChIInChI=1S/C20H24F2N2O5S/c1-27-18-7-4-14(19(28-2)20(18)29-3)13-23-8-10-24(11-9-23)30(25,26)15-5-6-16(21)17(22)12-15/h4-7,12H,8-11,13H2,1-3H3
InChIKeyXISALLURZQCGSC-UHFFFAOYSA-N
XLogP2.50
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 4276398) is 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)c(OC)c1OC.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is XISALLURZQCGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O5S/c1-27-18-7-4-14(19(28-2)20(18)29-3)13-23-8-10-24(11-9-23)30(25,26)15-5-6-16(21)17(22)12-15/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 442.48 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 4276398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).